(5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one

C20H21ClFN5O3 — CID 121428528

IUPAC(5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCCn1ncc2cc3nc(c21)C[C@H](O)COC[C@H](c1ccc(Cl)c(F)c1)NC(=O)N3
InChIInChI=1S/C20H21ClFN5O3/c1-2-27-19-12(8-23-27)6-18-24-16(19)7-13(28)9-30-10-17(25-20(29)26-18)11-3-4-14(21)15(22)5-11/h3-6,8,13,17,28H,2,7,9-10H2,1H3,(H2,24,25,26,29)/t13-,17+/m0/s1
InChIKeyPQYHSBQWXCHMHJ-SUMWQHHRSA-N
MW433.87 g/mol
LogP3.04
Rot. Bonds2

About (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one

(5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (PubChem CID 121428528) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one.

Molecular Properties

Compound Name(5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
PubChem CID121428528
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name(5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCCn1ncc2cc3nc(c21)C[C@H](O)COC[C@H](c1ccc(Cl)c(F)c1)NC(=O)N3
InChIInChI=1S/C20H21ClFN5O3/c1-2-27-19-12(8-23-27)6-18-24-16(19)7-13(28)9-30-10-17(25-20(29)26-18)11-3-4-14(21)15(22)5-11/h3-6,8,13,17,28H,2,7,9-10H2,1H3,(H2,24,25,26,29)/t13-,17+/m0/s1
InChIKeyPQYHSBQWXCHMHJ-SUMWQHHRSA-N
XLogP3.04
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The IUPAC name of (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (CID 121428528) is (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one.
What is the SMILES notation for (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The canonical SMILES for (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one is CCn1ncc2cc3nc(c21)C[C@H](O)COC[C@H](c1ccc(Cl)c(F)c1)NC(=O)N3.
What is the InChIKey of (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The InChIKey is PQYHSBQWXCHMHJ-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c1-2-27-19-12(8-23-27)6-18-24-16(19)7-13(28)9-30-10-17(25-20(29)26-18)11-3-4-14(21)15(22)5-11/h3-6,8,13,17,28H,2,7,9-10H2,1H3,(H2,24,25,26,29)/t13-,17+/m0/s1.
What are the key properties of (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
(5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one has a molecular weight of 433.87 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one is sourced from PubChem (CID 121428528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).